Results 251 to 260 of about 958,961 (292)

Ammonia Synthesis from First-Principles Calculations

Science, 2005
The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel.
K, Honkala, A, Hellman, I N, Remediakis, A, Logadottir, A, Carlsson, S, Dahl, C H, Christensen, J K, Nørskov   +7 more
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First principles calculations of T in superconductors

Physica B+C, 1982
We discuss the present status of first principles calculations of Tc. Emphasis is given to those parts of the theory which have not yet found a satisfactory solution.
openaire   +1 more source

HfNi and its hydrides – First principles calculations

International Journal of Hydrogen Energy, 2010
Abstract Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used.
Ćirić, Katarina D., Koteski, Vasil J., Stojić, Dragica Lj., Radaković, Jana, Ivanovski, Valentin N.   +4 more
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First-Principles Calculation of Self-Diffusion Coefficients

Physical Review Letters, 2008
We demonstrate a first-principles method to compute all factors entering the vacancy-mediated self-diffusion coefficient. Using density functional theory calculations of fcc Al as an illustrative case, we determine the energetic and entropic contributions to vacancy formation and atomic migration.
M, Mantina, Y, Wang, R, Arroyave, L Q, Chen, Z K, Liu, C, Wolverton   +5 more
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First Principles Calculations of Paramagnetic NMR Shifts

ChemInform, 2005
AbstractFor Abstract see ChemInform Abstract in Full Text.
Moon, Seongho, Patchkovskii, Serguei
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First-principles calculation of positron lifetimes in solids

Physical Review B, 1991
We present a first-principles approach for calculating the positron lifetime in metals. Convenient expressions are provided for the electron-positron correlation function and the enhancement factor. Calculations on a wide range of elemental metals and some monovacancies are found to be in excellent agreement with experiment. The approximations inherent
, Sterne, , Kaiser
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Characterization of Molybdenum Dithiocarbamates by First-Principles Calculations

The Journal of Physical Chemistry A, 2019
Molybdenum dithiocarbamate (MoDTC) is a well-known lubricant additive, which, in tribological conditions, is capable of forming layers of MoS2 with excellent friction reduction properties. Despite being widely employed in commercial engine oils, a comprehensive theoretical description of the properties of MoDTC is still lacking. In this work, we employ
Peeters S., Restuccia P., Loehle S., Thiebaut B., Righi M. C.   +4 more
openaire   +3 more sources

Interatomic Potentials From First-Principles Calculations

MRS Proceedings, 1992
ABSTRACTWe propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and ...
ERCOLESSI, Furio, ADAMS J. B.
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First Principles Calculations

2018
Since the development of quantum mechanics, big efforts have been done in order to implement such knowledge for computational modeling. This has allowed predicting experimental results with an incredible accuracy.
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First-principles pseudopotential calculations of magnetic iron

Physical Review B, 1992
An ab initio pseudopotential density-functional study of magnetic iron using both the standard local-spin-density approximation and a generalized gradient-expansion approximation is described. The core-valence overlap in this material is found to be important and is treated carefully in the calculation.
, Zhu, , Wang, , Louie
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